Materials Data on HfAsRu by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753026· OSTI ID:1753026

HfRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.66–2.79 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to four Ru and five As atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Hf–Ru bond distances ranging from 2.90–2.99 Å. There are a spread of Hf–As bond distances ranging from 2.76–2.93 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Hf, two equivalent Ru, and four As atoms. Both Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Ru–As bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, one Ru, and four As atoms. There are a spread of Ru–As bond distances ranging from 2.53–2.58 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1753026
• Report Number(s): mp-1212409
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Hf-Ru
HfAsRu
crystal structure